REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHTSPDVDL GDISGINASV VNIQKEIDRL NEVAKNLNES LIDLQELGKY DATA SEQUENCE EQYIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 1 G C 0.000 174.847 174.900 -0.088 0.000 0.946 1 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 2 S N 1.764 117.399 115.700 -0.109 0.000 6.372 2 S HA -0.058 4.339 4.470 -0.121 0.000 0.097 2 S C -1.199 173.334 174.600 -0.110 0.000 1.206 2 S CA 0.661 58.747 58.200 -0.190 0.000 1.380 2 S CB 0.355 63.306 63.200 -0.415 0.000 1.932 2 S HN 0.604 8.872 8.310 -0.071 0.000 0.560 3 H N 3.542 122.612 119.070 0.000 0.000 3.014 3 H HA 0.340 4.896 4.556 0.000 0.000 0.266 3 H C -0.504 174.824 175.328 0.000 0.000 1.455 3 H CA -0.613 55.435 56.048 0.000 0.000 1.402 3 H CB -1.181 28.581 29.762 0.000 0.000 1.626 3 H HN 0.041 8.132 8.280 -0.315 0.000 0.520 4 T N 3.826 118.444 114.554 0.105 0.000 2.943 4 T HA 0.263 4.646 4.350 0.054 0.000 0.284 4 T C -0.634 174.095 174.700 0.048 0.000 1.015 4 T CA -0.277 61.858 62.100 0.058 0.000 1.042 4 T CB 1.126 70.014 68.868 0.034 0.000 1.055 4 T HN -0.044 8.259 8.240 0.105 0.000 0.500 5 S N 2.499 118.218 115.700 0.032 0.000 2.521 5 S HA 0.415 4.898 4.470 0.021 0.000 0.295 5 S C -1.503 173.107 174.600 0.015 0.000 1.098 5 S CA -2.766 55.447 58.200 0.021 0.000 0.999 5 S CB 1.652 64.862 63.200 0.018 0.000 1.034 5 S HN -0.123 8.204 8.310 0.029 0.000 0.483 6 P HA 0.030 4.455 4.420 0.009 0.000 0.302 6 P C -1.111 176.193 177.300 0.007 0.000 1.301 6 P CA -0.628 62.477 63.100 0.009 0.000 0.745 6 P CB 0.518 32.223 31.700 0.007 0.000 1.331 7 D N 0.339 120.742 120.400 0.005 0.000 2.339 7 D HA 0.092 4.735 4.640 0.005 0.000 0.241 7 D C -0.585 175.717 176.300 0.003 0.000 1.183 7 D CA -0.184 53.819 54.000 0.004 0.000 0.859 7 D CB -0.002 40.800 40.800 0.004 0.000 1.067 7 D HN 0.015 8.388 8.370 0.005 0.000 0.484 8 V N 4.417 124.333 119.914 0.003 0.000 2.299 8 V HA 0.058 4.179 4.120 0.002 0.000 0.255 8 V C -1.295 174.801 176.094 0.002 0.000 1.100 8 V CA -0.663 61.638 62.300 0.002 0.000 0.938 8 V CB 0.247 32.071 31.823 0.002 0.000 1.139 8 V HN 0.263 8.455 8.190 0.004 0.000 0.490 9 D N 9.929 130.330 120.400 0.002 0.000 2.441 9 D HA 0.241 4.882 4.640 0.001 0.000 0.221 9 D C 0.316 176.616 176.300 0.001 0.000 1.156 9 D CA -0.176 53.825 54.000 0.001 0.000 0.896 9 D CB 0.193 40.994 40.800 0.001 0.000 1.028 9 D HN -0.128 8.243 8.370 0.002 0.000 0.509 10 L N 1.242 122.465 121.223 0.001 0.000 2.179 10 L HA 0.077 4.417 4.340 0.000 0.000 0.208 10 L C 1.368 178.238 176.870 0.000 0.000 1.096 10 L CA 2.209 57.050 54.840 0.000 0.000 0.779 10 L CB -0.359 41.700 42.059 0.000 0.000 0.922 10 L HN -0.316 7.915 8.230 0.001 0.000 0.443 11 G N -3.488 105.312 108.800 0.001 0.000 2.712 11 G HA2 -0.192 3.768 3.960 0.000 0.000 0.212 11 G HA3 -0.192 3.768 3.960 0.001 0.000 0.212 11 G C 0.177 175.077 174.900 0.001 0.000 1.142 11 G CA 1.220 46.320 45.100 0.001 0.000 0.789 11 G HN 0.270 8.561 8.290 0.001 0.000 0.535 12 D N 0.118 120.519 120.400 0.001 0.000 2.431 12 D HA 0.041 4.681 4.640 0.001 0.000 0.235 12 D C 1.460 177.760 176.300 0.001 0.000 0.980 12 D CA 1.196 55.196 54.000 0.001 0.000 0.912 12 D CB 0.364 41.165 40.800 0.001 0.000 1.056 12 D HN -0.216 7.994 8.370 0.001 0.160 0.494 13 I N -3.130 117.440 120.570 0.001 0.000 2.335 13 I HA -0.302 3.869 4.170 0.001 0.000 0.251 13 I C 1.232 177.349 176.117 0.000 0.000 1.129 13 I CA 2.432 63.732 61.300 0.000 0.000 1.402 13 I CB -0.254 37.746 38.000 0.000 0.000 1.069 13 I HN -0.352 7.858 8.210 0.001 0.000 0.424 14 S N 0.605 116.305 115.700 0.000 0.000 2.355 14 S HA -0.173 4.297 4.470 -0.000 0.000 0.210 14 S C 1.322 175.922 174.600 0.000 0.000 1.035 14 S CA 1.944 60.144 58.200 0.000 0.000 1.011 14 S CB 0.550 63.750 63.200 0.000 0.000 1.000 14 S HN -0.403 7.885 8.310 0.000 0.022 0.423 15 G N -0.637 108.163 108.800 0.000 0.000 2.175 15 G HA2 -0.318 3.642 3.960 0.000 0.000 0.265 15 G HA3 -0.318 3.642 3.960 0.000 0.000 0.265 15 G C 0.235 175.135 174.900 0.000 0.000 0.979 15 G CA 1.272 46.372 45.100 0.000 0.000 0.663 15 G HN 0.562 8.852 8.290 0.000 0.000 0.533 16 I N -7.712 112.859 120.570 0.000 0.000 3.645 16 I HA 0.001 4.171 4.170 0.000 0.000 0.300 16 I C 0.283 176.400 176.117 0.000 0.000 1.260 16 I CA -0.413 60.888 61.300 0.000 0.000 1.365 16 I CB -0.505 37.495 38.000 0.000 0.000 1.077 16 I HN -0.252 7.880 8.210 0.000 0.078 0.439 17 N N 2.492 121.192 118.700 0.000 0.000 2.060 17 N HA -0.451 4.289 4.740 0.000 0.000 0.195 17 N C 1.416 176.926 175.510 0.000 0.000 1.028 17 N CA 2.991 56.041 53.050 0.000 0.000 0.861 17 N CB -0.831 37.657 38.487 0.000 0.000 1.029 17 N HN 0.033 8.413 8.380 0.000 0.000 0.428 18 A N -3.430 119.390 122.820 0.000 0.000 1.972 18 A HA -0.275 4.045 4.320 0.000 0.000 0.219 18 A C 1.925 179.509 177.584 0.000 0.000 1.169 18 A CA 2.479 54.517 52.037 0.000 0.000 0.635 18 A CB -0.828 18.172 19.000 0.000 0.000 0.810 18 A HN 0.438 8.588 8.150 0.000 0.000 0.446 19 S N 0.140 115.840 115.700 0.000 0.000 2.371 19 S HA -0.271 4.199 4.470 0.000 0.000 0.224 19 S C 2.104 176.704 174.600 0.000 0.000 1.029 19 S CA 3.244 61.444 58.200 0.000 0.000 0.978 19 S CB -0.128 63.072 63.200 0.000 0.000 0.833 19 S HN -0.711 7.456 8.310 0.000 0.142 0.466 20 V N 2.894 122.809 119.914 0.000 0.000 2.287 20 V HA -0.545 3.575 4.120 0.000 0.000 0.248 20 V C 1.619 177.714 176.094 0.000 0.000 1.053 20 V CA 4.648 66.948 62.300 0.000 0.000 1.027 20 V CB -0.298 31.526 31.823 0.000 0.000 0.646 20 V HN 0.351 8.460 8.190 0.000 0.081 0.447 21 V N -0.594 119.320 119.914 0.000 0.000 2.343 21 V HA -0.492 3.629 4.120 0.000 0.000 0.247 21 V C 2.096 178.190 176.094 0.000 0.000 1.051 21 V CA 4.105 66.405 62.300 0.000 0.000 1.036 21 V CB -0.393 31.430 31.823 0.000 0.000 0.654 21 V HN -0.449 7.741 8.190 0.000 0.000 0.451 22 N N 0.163 118.864 118.700 0.000 0.000 2.058 22 N HA -0.312 4.428 4.740 0.000 0.000 0.191 22 N C 2.303 177.814 175.510 0.000 0.000 1.037 22 N CA 3.179 56.229 53.050 0.000 0.000 0.848 22 N CB -0.446 38.041 38.487 0.000 0.000 1.021 22 N HN -0.640 7.667 8.380 0.000 0.072 0.422 23 I N 1.654 122.224 120.570 0.000 0.000 2.286 23 I HA -0.289 4.057 4.170 0.000 -0.176 0.248 23 I C 1.495 177.613 176.117 0.000 0.000 1.115 23 I CA 2.242 63.543 61.300 0.000 0.000 1.392 23 I CB 0.070 38.070 38.000 0.000 0.000 1.065 23 I HN 0.397 8.501 8.210 0.000 0.107 0.418 24 Q N -0.322 119.478 119.800 0.000 0.000 2.020 24 Q HA -0.487 3.853 4.340 0.000 0.000 0.202 24 Q C 2.242 178.243 176.000 0.000 0.000 0.982 24 Q CA 3.839 59.642 55.803 0.000 0.000 0.838 24 Q CB -0.118 28.620 28.738 0.000 0.000 0.899 24 Q HN -0.161 8.011 8.270 0.000 0.099 0.423 25 K N -1.722 118.678 120.400 0.000 0.000 2.280 25 K HA -0.288 4.032 4.320 0.000 0.000 0.202 25 K C 2.348 178.949 176.600 0.000 0.000 1.047 25 K CA 2.644 58.932 56.287 0.000 0.000 0.942 25 K CB -0.392 32.108 32.500 0.000 0.000 0.739 25 K HN -0.326 7.925 8.250 0.000 0.000 0.457 26 E N 0.218 120.418 120.200 0.000 0.000 2.028 26 E HA -0.278 4.073 4.350 0.001 0.000 0.191 26 E C 2.310 178.910 176.600 0.001 0.000 0.988 26 E CA 2.998 59.398 56.400 0.001 0.000 0.799 26 E CB -0.132 29.568 29.700 0.001 0.000 0.755 26 E HN -0.512 7.695 8.360 0.000 0.153 0.447 27 I N -0.010 120.560 120.570 0.001 0.000 2.208 27 I HA -0.557 3.614 4.170 0.001 0.000 0.245 27 I C 1.295 177.413 176.117 0.001 0.000 1.097 27 I CA 3.985 65.285 61.300 0.001 0.000 1.363 27 I CB 0.169 38.169 38.000 0.001 0.000 1.051 27 I HN -0.348 7.862 8.210 0.001 0.000 0.413 28 D N -0.771 119.630 120.400 0.001 0.000 2.190 28 D HA -0.354 4.287 4.640 0.001 0.000 0.200 28 D C 2.330 178.630 176.300 0.001 0.000 0.992 28 D CA 4.430 58.430 54.000 0.001 0.000 0.854 28 D CB -0.456 40.344 40.800 0.001 0.000 0.936 28 D HN -0.346 8.020 8.370 0.001 0.004 0.462 29 R N -1.327 119.173 120.500 0.001 0.000 2.092 29 R HA -0.222 4.118 4.340 0.001 0.000 0.231 29 R C 2.456 178.756 176.300 0.001 0.000 1.119 29 R CA 2.982 59.082 56.100 0.001 0.000 0.970 29 R CB -0.005 30.296 30.300 0.001 0.000 0.864 29 R HN -0.448 7.680 8.270 0.001 0.142 0.440 30 L N -1.066 120.158 121.223 0.001 0.000 2.095 30 L HA -0.265 4.075 4.340 0.001 0.000 0.204 30 L C 1.414 178.285 176.870 0.001 0.000 1.080 30 L CA 2.324 57.165 54.840 0.001 0.000 0.759 30 L CB -0.443 41.617 42.059 0.001 0.000 0.914 30 L HN -0.235 7.863 8.230 0.001 0.132 0.439 31 N N -0.346 118.355 118.700 0.001 0.000 2.061 31 N HA -0.460 4.281 4.740 0.001 0.000 0.193 31 N C 2.425 177.936 175.510 0.001 0.000 1.030 31 N CA 4.124 57.175 53.050 0.001 0.000 0.856 31 N CB 0.086 38.573 38.487 0.001 0.000 1.023 31 N HN 0.630 8.889 8.380 0.001 0.121 0.424 32 E N -0.856 119.345 120.200 0.001 0.000 2.152 32 E HA -0.296 4.055 4.350 0.001 0.000 0.192 32 E C 2.115 178.715 176.600 0.001 0.000 0.983 32 E CA 2.706 59.106 56.400 0.001 0.000 0.818 32 E CB 0.086 29.786 29.700 0.001 0.000 0.758 32 E HN -0.427 7.933 8.360 0.001 0.000 0.467 33 V N 0.993 120.908 119.914 0.001 0.000 2.343 33 V HA -0.463 3.657 4.120 0.001 0.000 0.247 33 V C 1.237 177.332 176.094 0.002 0.000 1.051 33 V CA 4.086 66.387 62.300 0.001 0.000 1.036 33 V CB -0.065 31.759 31.823 0.001 0.000 0.654 33 V HN -0.575 7.489 8.190 0.001 0.127 0.451 34 A N -1.482 121.339 122.820 0.002 0.000 1.969 34 A HA -0.309 4.012 4.320 0.002 0.000 0.218 34 A C 1.817 179.402 177.584 0.002 0.000 1.169 34 A CA 3.297 55.335 52.037 0.002 0.000 0.635 34 A CB -0.856 18.145 19.000 0.002 0.000 0.810 34 A HN 0.610 8.570 8.150 0.002 0.190 0.445 35 K N -0.906 119.495 120.400 0.002 0.000 2.026 35 K HA -0.413 3.909 4.320 0.002 0.000 0.208 35 K C 2.534 179.135 176.600 0.002 0.000 1.048 35 K CA 3.637 59.925 56.287 0.002 0.000 0.929 35 K CB -0.288 32.213 32.500 0.002 0.000 0.713 35 K HN -0.506 7.628 8.250 0.002 0.117 0.439 36 N N -0.288 118.413 118.700 0.002 0.000 2.166 36 N HA -0.228 4.513 4.740 0.002 0.000 0.186 36 N C 2.303 177.814 175.510 0.002 0.000 1.019 36 N CA 2.824 55.875 53.050 0.002 0.000 0.856 36 N CB -0.033 38.455 38.487 0.001 0.000 0.993 36 N HN -0.381 8.000 8.380 0.002 0.000 0.426 37 L N -0.681 120.544 121.223 0.003 0.000 2.017 37 L HA -0.388 3.954 4.340 0.003 0.000 0.208 37 L C 2.043 178.915 176.870 0.004 0.000 1.073 37 L CA 3.387 58.228 54.840 0.003 0.000 0.745 37 L CB -0.408 41.653 42.059 0.003 0.000 0.894 37 L HN -0.056 8.088 8.230 0.002 0.087 0.432 38 N N -1.635 117.067 118.700 0.004 0.000 2.192 38 N HA -0.422 4.321 4.740 0.005 0.000 0.188 38 N C 2.161 177.674 175.510 0.005 0.000 1.013 38 N CA 3.422 56.475 53.050 0.004 0.000 0.863 38 N CB 0.042 38.531 38.487 0.004 0.000 0.990 38 N HN 0.418 8.609 8.380 0.003 0.191 0.430 39 E N -0.189 120.014 120.200 0.004 0.000 2.017 39 E HA -0.342 4.010 4.350 0.004 0.000 0.193 39 E C 2.729 179.332 176.600 0.005 0.000 0.997 39 E CA 3.137 59.539 56.400 0.004 0.000 0.804 39 E CB 0.039 29.740 29.700 0.002 0.000 0.757 39 E HN -0.458 7.763 8.360 0.003 0.141 0.448 40 S N 0.807 116.510 115.700 0.005 0.000 2.402 40 S HA -0.319 4.154 4.470 0.005 0.000 0.233 40 S C 2.232 176.837 174.600 0.007 0.000 1.030 40 S CA 3.559 61.763 58.200 0.006 0.000 1.003 40 S CB -0.205 62.998 63.200 0.005 0.000 0.813 40 S HN -0.560 7.752 8.310 0.004 0.000 0.477 41 L N -1.767 119.460 121.223 0.007 0.000 2.217 41 L HA -0.200 4.145 4.340 0.009 0.000 0.211 41 L C 1.694 178.570 176.870 0.010 0.000 1.107 41 L CA 2.257 57.102 54.840 0.008 0.000 0.783 41 L CB -0.718 41.345 42.059 0.007 0.000 0.919 41 L HN -0.463 7.642 8.230 0.006 0.128 0.442 42 I N -2.986 117.590 120.570 0.009 0.000 2.394 42 I HA -0.427 3.750 4.170 0.012 0.000 0.251 42 I C 1.194 177.319 176.117 0.013 0.000 1.136 42 I CA 3.156 64.463 61.300 0.011 0.000 1.425 42 I CB -0.516 37.489 38.000 0.008 0.000 1.079 42 I HN 0.124 8.164 8.210 0.008 0.174 0.425 43 D N 0.941 121.348 120.400 0.012 0.000 2.078 43 D HA -0.284 4.364 4.640 0.014 0.000 0.193 43 D C 2.330 178.641 176.300 0.019 0.000 0.990 43 D CA 3.985 57.994 54.000 0.014 0.000 0.827 43 D CB 0.130 40.936 40.800 0.011 0.000 0.975 43 D HN -0.639 7.609 8.370 0.010 0.128 0.451 44 L N -2.963 118.271 121.223 0.017 0.000 2.129 44 L HA -0.324 4.029 4.340 0.022 0.000 0.212 44 L C 2.086 178.970 176.870 0.024 0.000 1.087 44 L CA 3.346 58.197 54.840 0.020 0.000 0.757 44 L CB -1.104 40.964 42.059 0.015 0.000 0.896 44 L HN -0.672 7.566 8.230 0.014 0.000 0.434 45 Q N -1.556 118.258 119.800 0.023 0.000 2.124 45 Q HA -0.306 4.048 4.340 0.024 0.000 0.202 45 Q C 1.877 177.899 176.000 0.037 0.000 0.977 45 Q CA 2.851 58.669 55.803 0.026 0.000 0.850 45 Q CB -0.226 28.525 28.738 0.022 0.000 0.901 45 Q HN -0.340 7.827 8.270 0.019 0.115 0.429 46 E N -0.490 119.733 120.200 0.039 0.000 2.230 46 E HA -0.117 4.272 4.350 0.066 0.000 0.192 46 E C 2.550 179.191 176.600 0.069 0.000 0.987 46 E CA 1.661 58.094 56.400 0.055 0.000 0.841 46 E CB 0.399 30.123 29.700 0.041 0.000 0.783 46 E HN -0.500 7.759 8.360 0.031 0.120 0.481 47 L N -0.697 120.558 121.223 0.052 0.000 2.127 47 L HA -0.289 4.089 4.340 0.063 0.000 0.211 47 L C 1.214 178.120 176.870 0.061 0.000 1.089 47 L CA 2.564 57.437 54.840 0.055 0.000 0.757 47 L CB -0.002 42.079 42.059 0.037 0.000 0.899 47 L HN 0.500 8.557 8.230 0.040 0.197 0.434 48 G N -6.980 101.851 108.800 0.051 0.000 3.189 48 G HA2 0.049 4.033 3.960 0.040 0.000 0.225 48 G HA3 0.049 4.028 3.960 0.032 0.000 0.225 48 G C -0.835 174.096 174.900 0.053 0.000 1.159 48 G CA -0.431 44.695 45.100 0.043 0.000 0.763 48 G HN -0.598 7.702 8.290 0.046 0.017 0.549 49 K N 0.111 120.561 120.400 0.082 0.000 2.167 49 K HA -0.040 4.322 4.320 0.071 0.000 0.214 49 K C -0.429 176.262 176.600 0.150 0.000 1.024 49 K CA 1.575 57.923 56.287 0.102 0.000 0.951 49 K CB 1.090 33.657 32.500 0.112 0.000 0.907 49 K HN -0.323 7.766 8.250 0.090 0.215 0.459 50 Y N -1.124 119.223 120.300 0.078 0.000 2.500 50 Y HA -0.022 4.644 4.550 0.192 0.000 0.284 50 Y C 2.754 178.720 175.900 0.112 0.000 1.118 50 Y CA 1.707 59.871 58.100 0.108 0.000 1.241 50 Y CB 1.813 40.294 38.460 0.034 0.000 1.171 50 Y HN -0.721 7.717 8.280 0.263 0.000 0.540 51 E N -1.040 119.341 120.200 0.302 0.000 2.171 51 E HA -0.432 4.061 4.350 0.238 0.000 0.197 51 E C 1.488 178.182 176.600 0.157 0.000 0.997 51 E CA 3.427 59.951 56.400 0.206 0.000 0.810 51 E CB -0.196 29.576 29.700 0.120 0.000 0.738 51 E HN -0.580 7.931 8.360 0.252 0.000 0.467 52 Q N -5.208 114.664 119.800 0.121 0.000 2.222 52 Q HA 0.032 4.409 4.340 0.061 0.000 0.206 52 Q C 0.436 176.458 176.000 0.038 0.000 0.877 52 Q CA 0.633 56.475 55.803 0.064 0.000 0.958 52 Q CB -1.317 27.439 28.738 0.030 0.000 1.075 52 Q HN -0.173 8.147 8.270 0.126 0.026 0.483 53 Y N 1.774 122.026 120.300 -0.079 0.000 2.384 53 Y HA -0.340 4.096 4.550 -0.190 0.000 0.289 53 Y C -0.401 175.437 175.900 -0.103 0.000 1.152 53 Y CA 2.661 60.651 58.100 -0.184 0.000 1.258 53 Y CB 1.035 39.225 38.460 -0.451 0.000 0.979 53 Y HN -0.029 8.155 8.280 0.194 0.213 0.549 54 I N -3.904 116.723 120.570 0.096 0.000 2.556 54 I HA -0.212 4.010 4.170 0.087 0.000 0.284 54 I C -1.309 174.791 176.117 -0.029 0.000 1.114 54 I CA 0.694 62.027 61.300 0.055 0.000 1.418 54 I CB -0.289 37.757 38.000 0.076 0.000 1.394 54 I HN -0.662 7.587 8.210 0.132 0.040 0.552 55 K N 0.000 120.370 120.400 -0.050 0.000 2.780 55 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 55 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 55 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 55 K HN 0.000 8.230 8.250 -0.033 0.000 0.543